N-[(2-chlorophenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 373023
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)NCc2c(Cl)cccc2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O3/c18-16-4-2-1-3-13(16)10-19-17(21)14-9-15(23-12-14)11-20-5-7-22-8-6-20/h1-4,9,12H,5-8,10-11H2,(H,19,21)
• InChIKey: GRACARFOVHFORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2-chlorobenzyl)-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.83287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.828248
• LogD (pH = 7.4): 2.153017
• Log P: 2.1592228
• 摩尔折射率: 89.4586 cm^3
• 极化性: 34.057476 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5